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Spin-Unrestricted Multi-Configuration Time-Dependent Hartree Fock Theory (cited: 1)
Wen-liang Li*,Ji-cheng Bian,Lei Yang
Author NameAffiliationE-mail
Wen-liang Li* Key Laboratory at Universities of Education Department of Xinjiang Uygur Autonomous Region for New Energy Materials, Xinjiang Institute of Engineering, Urumqi 830091, China wenliangli.dicp@gmail.com 
Ji-cheng Bian Key Laboratory at Universities of Education Department of Xinjiang Uygur Autonomous Region for New Energy Materials, Xinjiang Institute of Engineering, Urumqi 830091, China  
Lei Yang Key Laboratory at Universities of Education Department of Xinjiang Uygur Autonomous Region for New Energy Materials, Xinjiang Institute of Engineering, Urumqi 830091, China  
Abstract:
Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi-configuration time dependent hartree fock theory (UMCTDHF) to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated in their own subspace respectively. The spin orbital in the spin-down subspace acts with that in the spin-up subspace by the reduced density matrix and mean field operator. The ground energy is acquired by propagating the trial wave function in the imaginary time by using spin-restricted MCTDHF (RMCTDHF) and UMCTDHF respectively. Then the ionization probabilities and the electrons energies are calculated by using RMCTDHF and UMCTDHF when the laser field is present. The ion-ization probability calculated with UMCTDHF agrees with the previous theoretical reports very well. The UMCTDHF method is accurate and applicable for open shell system beyond the capability of the RMCTDHF method.
Key words:  Multi-configuration time dependent hartree fock theory, Electron-electron correlated, Strong laser field, Spin-unrestricted
FundProject:
多组态含时自旋非限制Hartree Fock理论 (cited: 1)
李文亮*,卞继承,杨磊
摘要:
基于自旋非限制Hartree Fock理论,发展了自旋非限制多组态含时Hartree Fock理论方法来研究激光场中的多电子相关动力学.自旋向上和自旋向下的自旋轨道分别在他们各自的子空间内传播;并通过约化密度矩阵和平均场算符相互作用.分别利用了自旋限制和非限制的多组态含时Hartree Fock方法虚时和实时传播计算氦原子基态能量和电离几率.自旋非限制的计算结果与其他报道相合.
关键词:  多电子关联,强激光场,电离几率
DOI:10.1063/1674-0068/27/02/175-180
分类号: